methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate

C36H39N5O2 — CID 155555283

IUPACmethyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCCN(CC)c1ccnc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)c1
InChIInChI=1S/C36H39N5O2/c1-4-40(5-2)33-21-22-37-31(23-33)25-38-34(35(42)43-3)24-32-26-41(27-39-32)36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-23,26-27,34,38H,4-5,24-25H2,1-3H3/t34-/m0/s1
InChIKeyAFLADMSRYYYDHI-UMSFTDKQSA-N
MW573.74 g/mol
LogP5.84
Rot. Bonds13

About methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 155555283) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID155555283
Molecular FormulaC36H39N5O2
Molecular Weight573.74 g/mol
Exact Mass573.31
IUPAC Namemethyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCCN(CC)c1ccnc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)c1
InChIInChI=1S/C36H39N5O2/c1-4-40(5-2)33-21-22-37-31(23-33)25-38-34(35(42)43-3)24-32-26-41(27-39-32)36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-23,26-27,34,38H,4-5,24-25H2,1-3H3/t34-/m0/s1
InChIKeyAFLADMSRYYYDHI-UMSFTDKQSA-N
XLogP5.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate (CID 155555283) is methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate is CCN(CC)c1ccnc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is AFLADMSRYYYDHI-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39N5O2/c1-4-40(5-2)33-21-22-37-31(23-33)25-38-34(35(42)43-3)24-32-26-41(27-39-32)36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-23,26-27,34,38H,4-5,24-25H2,1-3H3/t34-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 573.74 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(diethylamino)-2-pyridinyl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 155555283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).